CID 23303881

1,3-diethyl 2-[[4-(2-propyn-1-yloxy)phenyl]methylene]propanedioate

Structural Information

Molecular Formula

C₁₇H₁₈O₅

SMILES

CCOC(=O)C(=CC1=CC=C(C=C1)OCC#C)C(=O)OCC

InChI

InChI=1S/C17H18O5/c1-4-11-22-14-9-7-13(8-10-14)12-15(16(18)20-5-2)17(19)21-6-3/h1,7-10,12H,5-6,11H2,2-3H3

InChIKey

WPCVRNXUPRQKIY-UHFFFAOYSA-N

Compound name

diethyl 2-[(4-prop-2-ynoxyphenyl)methylidene]propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 302.11542 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	303.122696	170.4
[M+Na]+	325.104638	178.1
[M-H]-	301.108144	171.8
[M+NH4]+	320.149243	183.4
[M+K]+	341.078578	174.7
[M+H-H2O]+	285.112680	157.4
[M+HCOO]-	347.113621	185.6
[M+CH3COO]-	361.129271	208.8
[M+Na-2H]-	323.090086	169.5
[M]+	302.11487142	169.8
[M]-	302.11596858	169.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe